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Integral and differential cross sections for the S(D-1) plus HD reaction employing the ground adiabatic electronic state
Yang, H.2; Han, K. -L.2; Schatz, G. C.3; Lee, S. -H.4; Liu, K.5; Smith, S. C.1; Hankel, M.1
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2009
DOI10.1039/b917972k
11期:48页:11587-11595
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]INSERTION REACTION DYNAMICS ; INITIO POTENTIAL SURFACE ; WAVE-PACKET ; D-2 ; COLLISIONS
英文摘要We present converged quantum mechanical calculations for the title reaction employing a time-dependent wavepacket method. We obtained integral and differential cross sections over an energy range from 0.23 to 0.35 eV total energy as well as product state distributions for both product channels. The excitation functions decrease with energy and point to statistical dynamics as do the cold vibrational distributions and highly inverted rotational distributions. The differential cross sections oscillate strongly with energy for both product channels. Our differential cross sections for both product channels at 2.5 kcal/mol, one of the experimental energies, compare well to the experimental results. The quantum results obtained in this study are similar to what has been found employing QCT methods, implying that the differences between the experimental and theoretical results are due to the potential energy surface or non-adiabatic effects rather than due to quantum effects or the methods employed.
语种英语
WOS记录号WOS:000272271400027
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被引频次:26[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141582
专题中国科学院大连化学物理研究所
作者单位1.Univ Queensland, Ctr Computat Mol Sci, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
4.NSRRC, Hsinchu 30076, Taiwan
5.Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan
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Yang, H.,Han, K. -L.,Schatz, G. C.,et al. Integral and differential cross sections for the S(D-1) plus HD reaction employing the ground adiabatic electronic state[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2009,11(48):11587-11595.
APA Yang, H..,Han, K. -L..,Schatz, G. C..,Lee, S. -H..,Liu, K..,...&Hankel, M..(2009).Integral and differential cross sections for the S(D-1) plus HD reaction employing the ground adiabatic electronic state.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,11(48),11587-11595.
MLA Yang, H.,et al."Integral and differential cross sections for the S(D-1) plus HD reaction employing the ground adiabatic electronic state".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11.48(2009):11587-11595.
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